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2-(1-Methyl-1H-pyrrol-2-yl)-N'-[1-(4-pyridinyl)ethylidene]acetohydrazide
CC(=NNC(=O)Cc1cccn1C)c2ccncc2
InChI=1S/C14H16N4O/c1-11(12-5-7-15-8-6-12)16-17-14(19)10-13-4-3-9-18(13)2/h3-9H,10H2,1-2H3,(H,17,19)
QYDOPTDUFLGLKB-UHFFFAOYSA-N
CSID:599346, http://www.chemspider.com/Chemical-Structure.599346.html (accessed 05:36, Jun 1, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 1.99 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 434.66 (Adapted Stein & Brown method) Melting Pt (deg C): 182.08 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.72E-008 (Modified Grain method) Subcooled liquid VP: 1.18E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 434.5 log Kow used: 1.99 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 21925 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Hydrazines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.22E-014 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.111E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.99 (KowWin est) Log Kaw used: -12.302 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.292 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5256 Biowin2 (Non-Linear Model) : 0.1555 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3437 (weeks-months) Biowin4 (Primary Survey Model) : 3.3907 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.0812 Biowin6 (MITI Non-Linear Model): 0.0102 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5282 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000157 Pa (1.18E-006 mm Hg) Log Koa (Koawin est ): 14.292 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0191 Octanol/air (Koa) model: 48.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.408 Mackay model : 0.604 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 206.5038 E-12 cm3/molecule-sec Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.622 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.506 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.845E+004 Log Koc: 4.685 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.834 (BCF = 6.816) log Kow used: 1.99 (estimated) Volatilization from Water: Henry LC: 1.22E-014 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.683E+010 hours (3.201E+009 days) Half-Life from Model Lake : 8.382E+011 hours (3.492E+010 days) Removal In Wastewater Treatment: Total removal: 2.24 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.14 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.26e-007 1.24 1000 Water 23.2 900 1000 Soil 76.7 1.8e+003 1000 Sediment 0.0885 8.1e+003 0 Persistence Time: 1.42e+003 hr
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